CID 64768591

4-bromo-3-(chloromethyl)benzonitrile

Structural Information

Molecular Formula
C8H5BrClN
SMILES
C1=CC(=C(C=C1C#N)CCl)Br
InChI
InChI=1S/C8H5BrClN/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3H,4H2
InChIKey
LLGFFUBORHKIQF-UHFFFAOYSA-N
Compound name
4-bromo-3-(chloromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.9294 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.936676 134.6
[M+Na]+ 251.918618 150.5
[M-H]- 227.922124 139.8
[M+NH4]+ 246.963223 155.4
[M+K]+ 267.892558 137.0
[M+H-H2O]+ 211.926660 129.5
[M+HCOO]- 273.927601 151.9
[M+CH3COO]- 287.943251 197.4
[M+Na-2H]- 249.904066 142.4
[M]+ 228.92885142 148.5
[M]- 228.92994858 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe